REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gj5_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 D HA 0.000 4.605 4.640 -0.058 0.000 0.175 55 D C 0.000 176.210 176.300 -0.151 0.000 2.045 55 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 55 D CB 0.000 40.712 40.800 -0.147 0.000 0.688 56 F N 2.051 122.001 119.950 -0.000 0.000 2.443 56 F HA 0.074 4.601 4.527 -0.000 0.000 0.353 56 F C 0.224 176.024 175.800 -0.000 0.000 1.101 56 F CA -0.381 57.619 58.000 -0.000 0.000 1.226 56 F CB 0.904 39.904 39.000 -0.000 0.000 1.140 56 F HN -0.418 8.154 8.300 0.452 0.000 0.557 57 E N 3.227 123.492 120.200 0.107 0.000 2.391 57 E HA -0.089 4.290 4.350 0.048 0.000 0.255 57 E C -0.602 176.057 176.600 0.098 0.000 1.187 57 E CA -0.596 55.845 56.400 0.067 0.000 0.941 57 E CB 1.200 30.920 29.700 0.033 0.000 1.010 57 E HN 0.030 8.431 8.360 0.068 0.000 0.458 58 E N -0.633 119.604 120.200 0.062 0.000 2.366 58 E HA -0.017 4.369 4.350 0.059 0.000 0.266 58 E C -0.256 176.372 176.600 0.046 0.000 1.051 58 E CA -0.128 56.303 56.400 0.051 0.000 0.884 58 E CB 0.181 29.901 29.700 0.033 0.000 1.006 58 E HN 0.146 8.533 8.360 0.046 0.000 0.417 59 I N -2.279 118.315 120.570 0.039 0.000 2.648 59 I HA 0.447 4.637 4.170 0.033 0.000 0.304 59 I C -1.980 174.149 176.117 0.019 0.000 1.009 59 I CA -3.365 57.953 61.300 0.031 0.000 1.114 59 I CB 0.865 38.883 38.000 0.029 0.000 1.293 59 I HN -0.391 7.840 8.210 0.035 0.000 0.449 60 P HA -0.010 4.416 4.420 0.011 0.000 0.261 60 P C -0.828 176.476 177.300 0.007 0.000 1.183 60 P CA 0.032 63.138 63.100 0.011 0.000 0.761 60 P CB 0.719 32.425 31.700 0.010 0.000 0.785 61 E N 3.596 123.799 120.200 0.006 0.000 2.147 61 E HA -0.451 3.901 4.350 0.003 0.000 0.199 61 E C 0.732 177.333 176.600 0.002 0.000 1.005 61 E CA 2.178 58.580 56.400 0.004 0.000 0.810 61 E CB 0.327 30.029 29.700 0.004 0.000 0.736 61 E HN 0.435 8.799 8.360 0.007 0.000 0.460 65 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000